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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH3NHCH3 (Dimethylamine)
1A' CS
1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N
MP2/CEP-121G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0371 |
0.6196 |
0.0000 |
|
0.0693 |
0.6157 |
0.0371 |
| H2 |
-0.8161 |
1.1801 |
0.0000 |
|
0.1321 |
1.1727 |
-0.8161 |
| C3 |
0.0371 |
-0.2144 |
1.2130 |
|
1.1814 |
-0.3488 |
0.0371 |
| C4 |
0.0371 |
-0.2144 |
-1.2130 |
|
-1.2293 |
-0.0773 |
0.0371 |
| H5 |
-0.7813 |
-0.9560 |
1.2413 |
|
1.1265 |
-1.0889 |
-0.7813 |
| H6 |
-0.7813 |
-0.9560 |
-1.2413 |
|
-1.3405 |
-0.8111 |
-0.7813 |
| H7 |
0.9876 |
-0.7555 |
1.2685 |
|
1.1760 |
-0.8927 |
0.9876 |
| H8 |
0.9876 |
-0.7555 |
-1.2685 |
|
-1.3451 |
-0.6088 |
0.9876 |
| H9 |
-0.0394 |
0.4299 |
2.0940 |
|
2.1290 |
0.1928 |
-0.0394 |
| H10 |
-0.0394 |
0.4299 |
-2.0940 |
|
-2.0328 |
0.6615 |
-0.0394 |
Atom - Atom Distances (Å)
| |
N1 |
H2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| N1 |
|
1.0208 |
1.4720 |
1.4720 |
2.1664 |
2.1664 |
2.0984 |
2.0984 |
2.1040 |
2.1040 |
| H2 |
1.0208 |
| 2.0356 |
2.0356 |
2.4708 |
2.4708 |
2.9341 |
2.9341 |
2.3561 |
2.3561 |
| C3 |
1.4720 |
2.0356 |
| 2.4259 |
1.1048 |
2.6913 |
1.0951 |
2.7118 |
1.0941 |
3.3700 |
| C4 |
1.4720 |
2.0356 |
2.4259 |
| 2.6913 |
1.1048 |
2.7118 |
1.0951 |
3.3700 |
1.0941 |
| H5 |
2.1664 |
2.4708 |
1.1048 |
2.6913 |
| 2.4825 |
1.7804 |
3.0770 |
1.7884 |
3.6872 |
| H6 |
2.1664 |
2.4708 |
2.6913 |
1.1048 |
2.4825 |
| 3.0770 |
1.7804 |
3.6872 |
1.7884 |
| H7 |
2.0984 |
2.9341 |
1.0951 |
2.7118 |
1.7804 |
3.0770 |
| 2.5370 |
1.7723 |
3.7103 |
| H8 |
2.0984 |
2.9341 |
2.7118 |
1.0951 |
3.0770 |
1.7804 |
2.5370 |
| 3.7103 |
1.7723 |
| H9 |
2.1040 |
2.3561 |
1.0941 |
3.3700 |
1.7884 |
3.6872 |
1.7723 |
3.7103 |
| 4.1880 |
| H10 |
2.1040 |
2.3561 |
3.3700 |
1.0941 |
3.6872 |
1.7884 |
3.7103 |
1.7723 |
4.1880 |
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Maximum atom distance is 4.1880Å
between atoms H9 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
N1 |
C4 |
110.978 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H5 |
113.669 |
|
N1 |
C3 |
H7 |
108.766 |
|
N1 |
C3 |
H9 |
109.266 |
|
N1 |
C4 |
H6 |
113.669 |
|
N1 |
C4 |
H8 |
108.766 |
|
N1 |
C4 |
H10 |
109.266 |
|
H2 |
N1 |
C3 |
108.124 |
|
H2 |
N1 |
C4 |
108.124 |
|
H5 |
C3 |
H7 |
108.055 |
|
H5 |
C3 |
H9 |
108.835 |
|
H6 |
C4 |
H8 |
108.055 |
|
H6 |
C4 |
H10 |
108.835 |
|
H7 |
C3 |
H9 |
108.105 |
|
H8 |
C4 |
H10 |
108.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.